REMARK Name = BDB063193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.906 0.143 0.733 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.285 -1.091 0.566 0.00 0.00 +0.047 A ATOM 3 C LIG 1 -1.084 -1.169 0.279 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.887 -0.025 0.161 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -1.239 1.202 0.350 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.135 1.292 0.631 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.225 -0.121 -0.146 0.00 0.00 -0.323 N ATOM 8 C LIG 1 -4.112 0.986 -0.534 0.00 0.00 +0.088 C ATOM 9 C LIG 1 -5.518 0.365 -0.549 0.00 0.00 +0.069 C ATOM 10 C LIG 1 -5.428 -0.753 0.486 0.00 0.00 +0.192 C ATOM 11 C LIG 1 -4.014 -1.304 0.230 0.00 0.00 +0.150 C BRANCH 8 12 ATOM 12 C LIG 1 -3.747 1.646 -1.862 0.00 0.00 +0.143 C BRANCH 12 13 ATOM 13 C LIG 1 -3.466 0.684 -2.984 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -4.084 -0.325 -3.278 0.00 0.00 -0.251 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.443 1.097 -3.762 0.00 0.00 -0.481 OA ATOM 16 H LIG 1 -2.368 0.392 -4.438 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 8 12 BRANCH 10 17 ATOM 17 O LIG 1 -6.393 -1.776 0.264 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.688 -1.556 0.644 0.00 0.00 +0.124 A ATOM 19 C LIG 1 -8.152 -0.498 1.432 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -9.511 -0.403 1.754 0.00 0.00 +0.124 A ATOM 21 C LIG 1 -10.401 -1.371 1.283 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -9.945 -2.429 0.499 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -8.591 -2.519 0.185 0.00 0.00 +0.046 A BRANCH 20 24 ATOM 24 O LIG 1 -10.091 0.574 2.519 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 -9.239 1.598 3.018 0.00 0.00 +0.277 C ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 O LIG 1 2.243 0.077 0.994 0.00 0.00 -0.489 OA BRANCH 26 30 ATOM 27 N LIG 1 5.443 0.445 -0.461 0.00 0.00 -0.327 N ATOM 28 C LIG 1 4.194 0.594 -1.226 0.00 0.00 +0.109 C ATOM 29 C LIG 1 3.325 1.651 -0.542 0.00 0.00 +0.063 C ATOM 30 C LIG 1 3.034 1.271 0.915 0.00 0.00 +0.176 C ATOM 31 C LIG 1 4.346 0.992 1.660 0.00 0.00 +0.063 C ATOM 32 C LIG 1 5.211 -0.028 0.919 0.00 0.00 +0.109 C BRANCH 27 35 ATOM 33 C LIG 1 8.917 -0.635 -1.231 0.00 0.00 +0.122 A ATOM 34 C LIG 1 7.812 0.013 -0.669 0.00 0.00 +0.071 A ATOM 35 C LIG 1 6.493 -0.261 -1.091 0.00 0.00 +0.069 A ATOM 36 C LIG 1 6.334 -1.213 -2.113 0.00 0.00 +0.145 A ATOM 37 F LIG 1 5.116 -1.540 -2.572 0.00 0.00 -0.204 F ATOM 38 C LIG 1 7.426 -1.875 -2.673 0.00 0.00 +0.044 A ATOM 39 C LIG 1 8.713 -1.590 -2.226 0.00 0.00 +0.048 A BRANCH 33 40 ATOM 40 O LIG 1 10.226 -0.446 -0.884 0.00 0.00 -0.492 OA BRANCH 40 42 ATOM 41 C LIG 1 10.584 0.384 1.367 0.00 0.00 +0.048 C ATOM 42 C LIG 1 10.568 0.708 -0.117 0.00 0.00 +0.225 C ENDBRANCH 40 42 ENDBRANCH 33 40 ENDBRANCH 27 35 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 12